Structure of PDB 5cjn Chain A Binding Site BS03

Receptor Information
>5cjn Chain A (length=712) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQ
ALLNARDELQAQIDKWHRRIDMDAYRQFLTEIGYLLPEPDDFTITTSGVD
AEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEK
GPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPD
KSTGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAG
VKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAARVLN
RDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDA
LFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSR
VEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTG
DEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGM
WTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQ
GLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQ
GVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERM
APLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILH
RRRREFKARAAE
Ligand information
Ligand ID52F
InChIInChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
InChIKeyHROJWOXFEZYMGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2NC1=O
ACDLabs 12.01c2ccc1NC(=O)C(CCC(O)=O)=Nc1c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)NC(=O)C(=N2)CCC(=O)O
FormulaC11 H10 N2 O3
Name3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
ChEMBLCHEMBL4558626
DrugBank
ZINCZINC000008861082
PDB chain5cjn Chain A Residue 809 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5cjn Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		V118 S275 L461 M515 M631 E632 D633
Binding residue
(residue number reindexed from 1)		V112 S269 L446 M500 M616 E617 D618
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D271 E273 R339 E434 D462 D633
Catalytic site (residue number reindexed from 1) D265 E267 R324 E419 D447 D618
Enzyme Commision number 2.3.3.9: malate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0001968 fibronectin binding
GO:0003824 catalytic activity
GO:0004474 malate synthase activity
GO:0005515 protein binding
GO:0005518 collagen binding
GO:0016740 transferase activity
GO:0042803 protein homodimerization activity
GO:0043236 laminin binding
GO:0046810 host cell extracellular matrix binding
GO:0046872 metal ion binding
GO:0120225 coenzyme A binding
Biological Process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0009436 glyoxylate catabolic process
GO:0015936 coenzyme A metabolic process
GO:0044406 adhesion of symbiont to host
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0009986 cell surface
GO:0042603 capsule

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5cjn, PDBe:5cjn, PDBj:5cjn
PDBsum5cjn
PubMed27738104
UniProtP9WK17|MASZ_MYCTU Malate synthase G (Gene Name=glcB)

[Back to BioLiP]